5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 702564
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(ncc(CN2CCC(C3CCN(CC3)C)CC2)cn1)C(C)C
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C19H32N4/c1-15(2)19-20-12-16(13-21-19)14-23-10-6-18(7-11-23)17-4-8-22(3)9-5-17/h12-13,15,17-18H,4-11,14H2,1-3H3
• InChIKey: LEDUGWXJTFFLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-5-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 1-[(2-isopropyl-5-pyrimidinyl)methyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2115984
• LogD (pH = 7.4): 0.13097332
• Log P: 2.7423024
• 摩尔折射率: 97.4559 cm^3
• 极化性: 37.696423 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.09
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4